2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide

C13H17N3O3S2 — CID 43101771

IUPAC2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
SMILESCc1ccc2nc(NC(=O)C(N)CCS(C)(=O)=O)sc2c1
InChIInChI=1S/C13H17N3O3S2/c1-8-3-4-10-11(7-8)20-13(15-10)16-12(17)9(14)5-6-21(2,18)19/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16,17)
InChIKeyNIRMIXVWXAHCNQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.31
Rot. Bonds5

About 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide

2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide (PubChem CID 43101771) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
PubChem CID43101771
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
SMILESCc1ccc2nc(NC(=O)C(N)CCS(C)(=O)=O)sc2c1
InChIInChI=1S/C13H17N3O3S2/c1-8-3-4-10-11(7-8)20-13(15-10)16-12(17)9(14)5-6-21(2,18)19/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16,17)
InChIKeyNIRMIXVWXAHCNQ-UHFFFAOYSA-N
XLogP1.31
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-acetamido-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 4595846
6-amino-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)heptanamide
CID 65293190
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
2-(aminomethyl)-4,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)pentanamide
CID 107470948
2-amino-N-(5-fluoro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide
CID 119957674
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 60852925
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 107143831
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide
CID 61024285
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
N-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 17428438
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304723

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide (CID 43101771) is 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide is Cc1ccc2nc(NC(=O)C(N)CCS(C)(=O)=O)sc2c1.
What is the InChIKey of 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
The InChIKey is NIRMIXVWXAHCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-8-3-4-10-11(7-8)20-13(15-10)16-12(17)9(14)5-6-21(2,18)19/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16,17).
What are the key properties of 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide?
2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide has a molecular weight of 327.43 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 43101771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).